Cr原子预覆盖S原子的Ni（111）表面对H2S解离吸附的第一性原理研究

IF 1.8 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2025-10-06 DOI:10.1016/j.susc.2025.122861

Zuoyu Jiang , Bensheng Huang , Tianning Li , Wenli Chen , Jianneng Zheng , Yongyou Zhu

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引用次数: 0

摘要

本文采用第一性原理方法研究了Cr原子掺杂和S原子预覆盖对H2S在Ni（111）表面吸附解离的影响。Cr的掺杂增加了H2S的吸附强度，在预覆盖有S原子的表面上也是如此。此外，在干净的Ni（111）表面，Cr原子的引入促进了H2S的离解，导致了第二步离解反应的直接发生（Ea,2 = 0 eV）。S原子的预覆盖有利于H2S在Ni（111）表面的第一步解离，但抑制了第二步解离。随着Cr原子的加入，S原子抑制了H2S解离的两个步骤。这表明，在S原子存在的环境中，Cr原子的加入提供了一定程度的耐腐蚀性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

First-principles study of the dissociative adsorption of H2S on the Ni(111) surface pre-covered with S atoms by Cr atoms

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First-principles study of the dissociative adsorption of H2S on the Ni(111) surface pre-covered with S atoms by Cr atoms

This article used first-principles methods to study the effects of Cr atom doping and S atom pre-coverage on the adsorption and dissociation of H₂S on the Ni(111) surface. Cr doping increased the adsorption strength of H₂S, which was also the case on surfaces pre-covered with S atoms. Additionally, on the clean Ni(111) surface, the introduction of Cr atoms promoted the dissociation of H₂S and led to the direct occurrence of the second-step dissociation reaction (E_a,2 = 0 eV). The pre-coverage of S atoms can facilitate the first-step dissociation of H₂S on the Ni(111) surface but inhibited the second-step dissociation. With the addition of Cr atoms, S atoms suppressed both steps of H₂S dissociation. This demonstrated that in an environment where S atoms were present, the addition of Cr atoms provided a certain degree of corrosion resistance.

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.